CID 3088750

Acetic acid, ((5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl)thio)-

Structural Information

Molecular Formula
C17H13N5O7S
SMILES
COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H13N5O7S/c1-29-14-4-2-11(3-5-14)20-16(18-19-17(20)30-9-15(23)24)10-6-12(21(25)26)8-13(7-10)22(27)28/h2-8H,9H2,1H3,(H,23,24)
InChIKey
BWLAGYWPYBEBMY-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.05356 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.06084 193.1
[M+Na]+ 454.04278 205.5
[M+NH4]+ 449.08738 196.6
[M+K]+ 470.01672 206.6
[M-H]- 430.04628 197.2
[M+Na-2H]- 452.02823 198.4
[M]+ 431.05301 195.9
[M]- 431.05411 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.